(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)

C74H76O6 — CID 158056928

IUPAC(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)
SMILESCCc1ccccc1.COc1cc(OC)c(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C
InChIInChI=1S/2C24H24.C18H18O6.C8H10/c2*1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;1-11(19)12-5-7-13(8-6-12)24-18(20)14-9-16(22-3)17(23-4)10-15(14)21-2;1-2-8-6-4-3-5-7-8/h2*7-12H,1-6H3;5-10H,1-4H3;3-7H,2H2,1H3
InChIKeyFKDYOPXBPMXKRQ-UHFFFAOYSA-N
MW1061.42 g/mol
LogP19.38
Rot. Bonds7

About (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)

(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene) (PubChem CID 158056928) has the molecular formula C74H76O6 and a molecular weight of 1061.42 g/mol. Its IUPAC name is (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene).

Molecular Properties

Compound Name(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)
PubChem CID158056928
Molecular FormulaC74H76O6
Molecular Weight1061.42 g/mol
Exact Mass1060.56
IUPAC Name(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)
SMILESCCc1ccccc1.COc1cc(OC)c(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C
InChIInChI=1S/2C24H24.C18H18O6.C8H10/c2*1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;1-11(19)12-5-7-13(8-6-12)24-18(20)14-9-16(22-3)17(23-4)10-15(14)21-2;1-2-8-6-4-3-5-7-8/h2*7-12H,1-6H3;5-10H,1-4H3;3-7H,2H2,1H3
InChIKeyFKDYOPXBPMXKRQ-UHFFFAOYSA-N
XLogP19.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.42
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
CID 59518543
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
(4-acetylphenyl) 2-propoxybenzoate
CID 23011739
1-(6-acetylnaphthalen-2-yl)ethanone;1-(4-acetylphenyl)ethanone;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;bis(1-methoxy-4-(4-methoxyphenyl)benzene);bis(1-(6-methoxynaphthalen-2-yl)ethanone);1-(2-methoxyphenyl)ethanone;tris(1-(4-methoxyphenyl)ethanone)
CID 157460440
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7810802
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)?
The IUPAC name of (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene) (CID 158056928) is (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene).
What is the SMILES notation for (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)?
The canonical SMILES for (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene) is CCc1ccccc1.COc1cc(OC)c(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.
What is the InChIKey of (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)?
The InChIKey is FKDYOPXBPMXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24.C18H18O6.C8H10/c2*1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;1-11(19)12-5-7-13(8-6-12)24-18(20)14-9-16(22-3)17(23-4)10-15(14)21-2;1-2-8-6-4-3-5-7-8/h2*7-12H,1-6H3;5-10H,1-4H3;3-7H,2H2,1H3.
What are the key properties of (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)?
(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene) has a molecular weight of 1061.42 g/mol, XLogP of 19.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene) is sourced from PubChem (CID 158056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).